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BDBM538057

E3L024013
Internal ID: BDB024013
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB024013/BDB024013.sdf
Basic Properties
Compound ID
E3L024013
Internal ID
BDB024013
Molecular formula
C26H22FN4O2P
Molecular weight
472.460000
Exact mass
472.146441
XLogP
4.0333
TPSA
89.8500
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
LCPNZMAGUHRZLU-UHFFFAOYSA-N
SMILES
N#Cc1ccc(N2CCP(=O)(c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1
Aliases
BDBM538057 (preferred) 4-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-4-oxo-1,4lambda5-azaphosphinan-1-yl]benzonitrile (source_name) BDBM538057 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM538057 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM538057 Open - 10.7270/Q20Z76F7
PubChem CID71078058 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(N2CCP(=O)(c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024013/BDB024013.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024013/BDB024013.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024013/BDB024013.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024013/BDB024013.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024013/BDB024013.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM538057 IC50 5500 nM Low DOI: 10.7270/Q20Z76F7 1